
 **** DERIVATIVE DATABASE ****    
+DDB, Version number    100401

  Note : temporary (transfer) database                                                                                                                                                                                                                                   

    usepaw         0
     natom         4
      nkpt         4
    nsppol         1
      nsym        12
    ntypat         2
    occopt         1
     nband         8
     acell  0.75526000000000D+01  0.75526000000000D+01  0.12333300000000D+02
       amu  0.69723000000000D+02  0.74921590000000D+02
   dilatmx  0.10000000000000D+01
      ecut  0.50000000000000D+01
    ecutsm  0.00000000000000D+00
     intxc         0
      iscf         5
       ixc         1
       kpt  0.00000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
    kptnrm  0.10000000000000D+01
     ngfft        16   16   27
    nspden         1
   nspinor         1
       occ  0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01
     rprim  0.86602540378444D+00  0.50000000000000D+00  0.00000000000000D+00
           -0.86602540378444D+00  0.50000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.10000000000000D+01
     sciss  0.00000000000000D+00
    spinat  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    symafm         1    1    1    1    1    1    1    1    1    1    1    1
    symrel         1    0    0    0    1    0    0    0    1
                   0    1    0    1    0    0    0    0    1
                   1    1    0   -1    0    0    0    0    1
                  -1    0    0    1    1    0    0    0    1
                   0    1    0   -1   -1    0    0    0    1
                  -1   -1    0    0    1    0    0    0    1
                  -1    0    0    0   -1    0    0    0    1
                   0   -1    0   -1    0    0    0    0    1
                  -1   -1    0    1    0    0    0    0    1
                   1    0    0   -1   -1    0    0    0    1
                   0   -1    0    1    1    0    0    0    1
                   1    1    0    0   -1    0    0    0    1
     tnons  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.22204460492503D-15  0.00000000000000D+00  0.50000000000000D+00
           -0.22204460492503D-15  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.22204460492503D-15  0.00000000000000D+00
            0.00000000000000D+00 -0.22204460492503D-15  0.50000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
           -0.22204460492503D-15  0.00000000000000D+00  0.00000000000000D+00
            0.22204460492503D-15  0.00000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00 -0.22204460492503D-15  0.50000000000000D+00
            0.00000000000000D+00  0.22204460492503D-15  0.00000000000000D+00
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.40000000000000D-01
     typat         1    1    2    2
       wtk  0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00
      xred  0.33333333333333D+00  0.66666666666667D+00  0.87886121299995D-03
            0.66666666666667D+00  0.33333333333333D+00  0.50087886121300D+00
            0.33333333333333D+00  0.66666666666667D+00  0.37413219445500D+00
            0.66666666666667D+00  0.33333333333333D+00  0.87413219445500D+00
     znucl  0.31000000000000D+02  0.33000000000000D+02
      zion  0.30000000000000D+01  0.50000000000000D+01
 
  Description of the potentials (KB energies)
  vrsio8 (for pseudopotentials)=100401
  usepaw =  0
  dimekb =  9       lmnmax=  9
  Atom type=    1   pspso=  0   nekb=   6
  iln lpsang iproj  ekb(:)
     1     0     1    -6.3668689E-01  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     2     0     2     0.0000000E+00 -1.7196572E-02  0.0000000E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     3     0     3     0.0000000E+00  0.0000000E+00  1.9208677E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     4     1     1     0.0000000E+00  0.0000000E+00  0.0000000E+00 -6.7645653E-01
                       0.0000000E+00  0.0000000E+00
     5     1     2     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       9.6354388E-01  0.0000000E+00
     6     2     1     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       9.6354388E-01  0.0000000E+00
  Atom type=    2   pspso=  0   nekb=   6
  iln lpsang iproj  ekb(:)
     1     0     1    -5.4100926E-01  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     2     0     2     0.0000000E+00  5.8542590E-01  0.0000000E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     3     0     3     0.0000000E+00  0.0000000E+00  1.5999682E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     4     1     1     0.0000000E+00  0.0000000E+00  0.0000000E+00 -2.4270824E-01
                       0.0000000E+00  0.0000000E+00
     5     1     2     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       6.6071742E-01  0.0000000E+00
     6     2     1     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       6.6071742E-01  0.0000000E+00
 
 **** Database of total energy derivatives ****
 Number of data blocks=    1

 2nd derivatives (non-stat.)  - # elements :     351
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.49221951393581D+01  0.00000000000000D+00
   1   1   2   1 -0.24611011863798D+01  0.00000000000000D+00
   1   1   3   1  0.13597689768795D-13  0.00000000000000D+00
   1   1   1   2  0.22718324376260D+00  0.30240577654516D-16
   1   1   2   2 -0.11359162166740D+00  0.45658572630959D-16
   1   1   3   2 -0.12324099319236D-05 -0.18657910335276D-16
   1   1   1   3 -0.39727515015332D+00 -0.72054961818888D-16
   1   1   2   3  0.19863763265090D+00 -0.24778371975116D-16
   1   1   3   3  0.41465594161817D-14 -0.57374607647654D-16
   1   1   1   4 -0.47522644389523D+01  0.21765057047259D-15
   1   1   2   4  0.23761315801599D+01  0.18057318428800D-15
   1   1   3   4  0.75272200143652D-05 -0.12587474171037D-16
   1   1   1   6 -0.10828167963853D+02  0.00000000000000D+00
   1   1   2   6 -0.40740052829058D-05  0.00000000000000D+00
   1   1   3   6 -0.12231765548602D-04  0.00000000000000D+00
   1   1   1   7 -0.53759131836495D+00  0.00000000000000D+00
   1   1   2   7  0.53758888283408D+00  0.00000000000000D+00
   1   1   3   7 -0.10405387734199D-05  0.00000000000000D+00
   1   1   1   8  0.27511837490058D+00  0.00000000000000D+00
   1   1   2   8  0.47651609599723D+00  0.00000000000000D+00
   1   1   3   8  0.31037781748737D+00  0.00000000000000D+00
   2   1   1   1 -0.24611011863798D+01  0.00000000000000D+00
   2   1   2   1  0.49221951393581D+01  0.00000000000000D+00
   2   1   3   1 -0.17192485712824D-13  0.00000000000000D+00
   2   1   1   2 -0.11359162188130D+00  0.45658572630959D-16
   2   1   2   2  0.22718324376260D+00  0.43234049722460D-16
   2   1   3   2 -0.88684272430945D-15  0.31720559669137D-16
   2   1   1   3  0.19863782738487D+00 -0.24778371975116D-16
   2   1   2   3 -0.39727515015332D+00 -0.36624725761678D-15
   2   1   3   3  0.85988785962196D-15  0.16521120736985D-16
   2   1   1   4  0.23761322194761D+01  0.18057318428800D-15
   2   1   2   4 -0.47522737889262D+01 -0.21207324163623D-16
   2   1   3   4  0.17145265278949D-13 -0.41602764040779D-18
   2   1   1   6 -0.11972392894758D-07  0.00000000000000D+00
   2   1   2   6 -0.10828155250223D+02  0.00000000000000D+00
   2   1   3   6 -0.18591421270501D-09  0.00000000000000D+00
   2   1   1   7  0.53759010326476D+00  0.00000000000000D+00
   2   1   2   7 -0.53759006604948D+00  0.00000000000000D+00
   2   1   3   7  0.91323024169837D-11  0.00000000000000D+00
   2   1   1   8  0.27511787924645D+00  0.00000000000000D+00
   2   1   2   8 -0.47651601276603D+00  0.00000000000000D+00
   2   1   3   8  0.31037778302843D+00  0.00000000000000D+00
   3   1   1   1  0.29288704936040D-05  0.00000000000000D+00
   3   1   2   1 -0.17192485712824D-13  0.00000000000000D+00
   3   1   3   1  0.14754495498229D+02  0.00000000000000D+00
   3   1   1   2  0.48952898287362D-16 -0.18657910335276D-16
   3   1   2   2 -0.83800259138333D-15  0.31720559669137D-16
   3   1   3   2 -0.24587706119324D+01  0.25388962515203D-16
   3   1   1   3  0.20345502318513D-05 -0.57374607647654D-16
   3   1   2   3 -0.33373652484215D-14  0.16521120736985D-16
   3   1   3   3 -0.63067224104757D+01  0.25217415846646D-15
   3   1   1   4 -0.99538517221370D-14 -0.12587474171037D-16
   3   1   2   4  0.74793322514126D-14 -0.41602764040779D-18
   3   1   3   4 -0.59878814440213D+01 -0.15309837877632D-14
   3   1   1   6  0.15321087563317D-05  0.00000000000000D+00
   3   1   2   6  0.00000000000000D+00  0.00000000000000D+00
   3   1   3   6 -0.51345442331949D+01  0.00000000000000D+00
   3   1   1   7  0.42947209877595D+00  0.00000000000000D+00
   3   1   2   7  0.42947231304414D+00  0.00000000000000D+00
   3   1   3   7 -0.10861607712923D+01  0.00000000000000D+00
   3   1   1   8  0.14103098470344D-05  0.00000000000000D+00
   3   1   2   8  0.23868334860322D-05  0.00000000000000D+00
   3   1   3   8  0.15802195649219D-06  0.00000000000000D+00
   1   2   1   1  0.22718324376260D+00 -0.30240577654516D-16
   1   2   2   1 -0.11359162188130D+00 -0.45658572630959D-16
   1   2   3   1  0.48952898287362D-16  0.18657910335276D-16
   1   2   1   2  0.49221951393581D+01  0.00000000000000D+00
   1   2   2   2 -0.24611011863798D+01  0.00000000000000D+00
   1   2   3   2 -0.17712809452485D-13  0.00000000000000D+00
   1   2   1   3 -0.47522737889262D+01 -0.19492887316380D-15
   1   2   2   3  0.23761322194762D+01  0.12974241988786D-15
   1   2   3   3  0.15402741109750D-13 -0.37531123444152D-16
   1   2   1   4 -0.39727515015332D+00 -0.75405064079328D-16
   1   2   2   4  0.19863782738487D+00  0.76843288925579D-16
   1   2   3   4  0.21869401458849D-14 -0.46432327464589D-16
   1   2   1   6 -0.10828155250223D+02  0.00000000000000D+00
   1   2   2   6 -0.11972392894758D-07  0.00000000000000D+00
   1   2   3   6 -0.12231842352466D-04  0.00000000000000D+00
   1   2   1   7  0.53758930304634D+00  0.00000000000000D+00
   1   2   2   7 -0.53759166415851D+00  0.00000000000000D+00
   1   2   3   7 -0.10405265561429D-05  0.00000000000000D+00
   1   2   1   8  0.27511788028307D+00  0.00000000000000D+00
   1   2   2   8  0.47652156195481D+00  0.00000000000000D+00
   1   2   3   8 -0.31037800179786D+00  0.00000000000000D+00
   2   2   1   1 -0.11359162166740D+00 -0.45658572630959D-16
   2   2   2   1  0.22718324376260D+00 -0.43234049722460D-16
   2   2   3   1 -0.83800259138333D-15 -0.31720559669137D-16
   2   2   1   2 -0.24611011863798D+01  0.00000000000000D+00
   2   2   2   2  0.49221951393581D+01  0.00000000000000D+00
   2   2   3   2  0.18613003401719D-13  0.00000000000000D+00
   2   2   1   3  0.23761375374937D+01  0.12974241988786D-15
   2   2   2   3 -0.47522644389523D+01  0.61911394986519D-15
   2   2   3   3 -0.47564933462806D-14  0.44483066944588D-16
   2   2   1   4  0.19863763265091D+00  0.76843288925579D-16
   2   2   2   4 -0.39727515015333D+00 -0.68730686778669D-16
   2   2   3   4  0.29048880510032D-14  0.20276839924651D-15
   2   2   1   6 -0.12059090645348D-07  0.00000000000000D+00
   2   2   2   6 -0.10828167963853D+02  0.00000000000000D+00
   2   2   3   6 -0.21392293222734D-09  0.00000000000000D+00
   2   2   1   7 -0.53759051815155D+00  0.00000000000000D+00
   2   2   2   7  0.53759048093629D+00  0.00000000000000D+00
   2   2   3   7 -0.91142802725105D-11  0.00000000000000D+00
   2   2   1   8  0.27511837593447D+00  0.00000000000000D+00
   2   2   2   8 -0.47652164518450D+00  0.00000000000000D+00
   2   2   3   8 -0.31037802256342D+00  0.00000000000000D+00
   3   2   1   1 -0.12324099319236D-05  0.18657910335276D-16
   3   2   2   1 -0.88684272430945D-15 -0.31720559669137D-16
   3   2   3   1 -0.24587706119324D+01 -0.25388962515203D-16
   3   2   1   2 -0.17712809452485D-13  0.00000000000000D+00
   3   2   2   2  0.29288704986193D-05  0.00000000000000D+00
   3   2   3   2  0.14754495498229D+02  0.00000000000000D+00
   3   2   1   3 -0.30394351150150D-05 -0.37531123444152D-16
   3   2   2   3 -0.12791698367285D-13  0.44483066944588D-16
   3   2   3   3 -0.59881577181254D+01  0.12696631115457D-14
   3   2   1   4 -0.20103129621585D-14 -0.46432327464589D-16
   3   2   2   4  0.20345502306096D-05  0.20276839924651D-15
   3   2   3   4 -0.63067224104757D+01  0.25005559327006D-15
   3   2   1   6  0.83685037995533D-06  0.00000000000000D+00
   3   2   2   6  0.15321087563317D-05  0.00000000000000D+00
   3   2   3   6 -0.51346262664494D+01  0.00000000000000D+00
   3   2   1   7  0.42947259680606D+00  0.00000000000000D+00
   3   2   2   7  0.42947247956657D+00  0.00000000000000D+00
   3   2   3   7 -0.10861587218202D+01  0.00000000000000D+00
   3   2   1   8  0.14103077331795D-05  0.00000000000000D+00
   3   2   2   8  0.66810207039445D-06  0.00000000000000D+00
   3   2   3   8 -0.12907207547996D-06  0.00000000000000D+00
   1   3   1   1 -0.39727476072578D+00  0.72054961818888D-16
   1   3   2   1  0.19863782738487D+00  0.24778371975116D-16
   1   3   3   1 -0.38510341623011D-14  0.57374607647654D-16
   1   3   1   2 -0.47522737889262D+01  0.19492887316380D-15
   1   3   2   2  0.23761375374937D+01 -0.12974241988786D-15
   1   3   3   2 -0.30394351150150D-05  0.37531123444152D-16
   1   3   1   3  0.49209044789708D+01  0.00000000000000D+00
   1   3   2   3 -0.24604614741462D+01  0.00000000000000D+00
   1   3   3   3 -0.15115599474758D-13  0.00000000000000D+00
   1   3   1   4  0.22600988890948D+00  0.12367673414099D-14
   1   3   2   4 -0.11300494311567D+00  0.11182914056671D-15
   1   3   3   4 -0.71933471796261D-06 -0.31767047210806D-16
   1   3   1   6 -0.78962315603395D+02  0.00000000000000D+00
   1   3   2   6  0.22945109993344D-04  0.00000000000000D+00
   1   3   3   6  0.49393668784336D-05  0.00000000000000D+00
   1   3   1   7 -0.58132718052762D+00  0.00000000000000D+00
   1   3   2   7  0.58132537206349D+00  0.00000000000000D+00
   1   3   3   7  0.54600266935403D-08  0.00000000000000D+00
   1   3   1   8 -0.27512118890148D+00  0.00000000000000D+00
   1   3   2   8 -0.47653348115649D+00  0.00000000000000D+00
   1   3   3   8  0.33562893872151D+00  0.00000000000000D+00
   2   3   1   1  0.19863763265090D+00  0.24778371975116D-16
   2   3   2   1 -0.39727476072578D+00  0.36624725761678D-15
   2   3   3   1 -0.33373652484215D-14 -0.16521120736985D-16
   2   3   1   2  0.23761368944631D+01 -0.12974241988786D-15
   2   3   2   2 -0.47522644389523D+01 -0.61911394986519D-15
   2   3   3   2 -0.12791698367285D-13 -0.44483066944588D-16
   2   3   1   3 -0.24604614741462D+01  0.00000000000000D+00
   2   3   2   3  0.49209044789708D+01  0.00000000000000D+00
   2   3   3   3  0.19849091025595D-13  0.00000000000000D+00
   2   3   1   4 -0.11300494445474D+00  0.11182914056671D-15
   2   3   2   4  0.22600988890948D+00  0.28580665731398D-15
   2   3   3   4 -0.82886812466300D-15 -0.11463572115652D-15
   2   3   1   6 -0.68914427668537D-07  0.00000000000000D+00
   2   3   2   6 -0.78961984232106D+02  0.00000000000000D+00
   2   3   3   6  0.26670678862772D-09  0.00000000000000D+00
   2   3   1   7  0.58132642273649D+00  0.00000000000000D+00
   2   3   2   7 -0.58132620054580D+00  0.00000000000000D+00
   2   3   3   7 -0.38785327853458D-11  0.00000000000000D+00
   2   3   1   8 -0.27512334847511D+00  0.00000000000000D+00
   2   3   2   8  0.47653373874292D+00  0.00000000000000D+00
   2   3   3   8  0.33562897004747D+00  0.00000000000000D+00
   3   3   1   1 -0.26165494118227D-05  0.57374607647654D-16
   3   3   2   1  0.85988785962196D-15 -0.16521120736985D-16
   3   3   3   1 -0.63067215129593D+01 -0.25217415846646D-15
   3   3   1   2  0.15402741109750D-13  0.37531123444152D-16
   3   3   2   2 -0.47564933462806D-14 -0.44483066944588D-16
   3   3   3   2 -0.59881577181254D+01 -0.12696631115457D-14
   3   3   1   3 -0.21705228777593D-05  0.00000000000000D+00
   3   3   2   3  0.19849091025595D-13  0.00000000000000D+00
   3   3   3   3  0.14405920944608D+02  0.00000000000000D+00
   3   3   1   4 -0.49514893090820D-14 -0.31767047210806D-16
   3   3   2   4 -0.13426329838044D-14 -0.11463572115652D-15
   3   3   3   4 -0.21025640544372D+01 -0.11722165066432D-15
   3   3   1   6  0.22423985428598D-04  0.00000000000000D+00
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